Theory and practice of modeling van der Waals interactions in electronic-structure calculations

Martin Stöhr; Troy Van Voorhis; Alexandre Tkatchenko

doi:10.1039/c9cs00060g

Theory and practice of modeling van der Waals interactions in electronic-structure calculations

Chemical Society Reviews ◽

10.1039/c9cs00060g ◽

2019 ◽

Vol 48 (15) ◽

pp. 4118-4154 ◽

Cited By ~ 40

Author(s):

Martin Stöhr ◽

Troy Van Voorhis ◽

Alexandre Tkatchenko

Keyword(s):

Electronic Structure ◽

Computational Modeling ◽

State Of The Art ◽

Van Der Waals ◽

Electronic Structure Calculations ◽

Black Box ◽

Theory And Practice ◽

Van Der Waals Interactions ◽

Dispersion Interactions ◽

Structure Calculations

Opening the black box of van der Waals-inclusive electronic structure calculations: a tutorial-style introduction to van der Waals dispersion interactions, state-of-the-art methods in computational modeling and complementary experimental techniques.

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State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

Journal of Computational Physics ◽

10.1016/j.jcp.2008.01.018 ◽

2008 ◽

Vol 227 (15) ◽

pp. 7113-7124 ◽

Cited By ~ 22

Author(s):

Christof Vömel ◽

Stanimire Z. Tomov ◽

Osni A. Marques ◽

A. Canning ◽

Lin-Wang Wang ◽

...

Keyword(s):

Electronic Structure ◽

Large Scale ◽

State Of The Art ◽

Electronic Structure Calculations ◽

Structure Calculations

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Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05199e ◽

2016 ◽

Vol 18 (39) ◽

pp. 27366-27376 ◽

Cited By ~ 7

Author(s):

Ivor Lončarić ◽

M. Alducin ◽

J. I. Juaristi

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

State Of The Art ◽

Electronic Structure Calculations ◽

Dynamics Simulation ◽

O2 Adsorption ◽

Structure Calculations

State of the art simulations show that the physisorption state could be important for O2/Ag(110) adsorption.

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Two-Color Pulsed-Field Ionization-Photoelectron Spectroscopy: A Quest to Benchmark State-of-the-Art ab initio Quantum Electronic Structure Calculations of Spectroscopic and Energetic Properties for Transition Metal-Containing Species

Frontiers and Advances in Molecular Spectroscopy ◽

10.1016/b978-0-12-811220-5.00006-x ◽

2018 ◽

pp. 195-249 ◽

Cited By ~ 3

Author(s):

Zhihong Luo ◽

Yih-Chung Chang ◽

Chow-Shing Lam ◽

Kai-Chung Lau ◽

Cheuk-Yiu Ng

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Ab Initio ◽

Photoelectron Spectroscopy ◽

State Of The Art ◽

Electronic Structure Calculations ◽

Field Ionization ◽

Pulsed Field ◽

Quantum Electronic ◽

Structure Calculations

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Highly Correlated Electronic Structure Calculations of the He–C3 van der Waals Complex and Collision-Induced Rotational Transitions of C3

The Journal of Physical Chemistry A ◽

10.1021/jp412048w ◽

2014 ◽

Vol 118 (33) ◽

pp. 6351-6360 ◽

Cited By ~ 9

Author(s):

Daniel G. A. Smith ◽

Konrad Patkowski ◽

Duy Trinh ◽

N. Balakrishnan ◽

Teck-Ghee Lee ◽

...

Keyword(s):

Electronic Structure ◽

Van Der Waals ◽

Electronic Structure Calculations ◽

Van Der Waals Complex ◽

Rotational Transitions ◽

Highly Correlated ◽

Structure Calculations

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Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr[sub 2] van der Waals dimers

The Journal of Chemical Physics ◽

10.1063/1.1415078 ◽

2001 ◽

Vol 115 (22) ◽

pp. 10438 ◽

Cited By ~ 43

Author(s):

M. P. de Lara-Castells ◽

R. V. Krems ◽

A. A. Buchachenko ◽

G. Delgado-Barrio ◽

P. Villarreal

Keyword(s):

Electronic Structure ◽

Van Der Waals ◽

Electronic Structure Calculations ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Structure Calculations ◽

Basis Set Extrapolation

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Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics

Computer Physics Communications ◽

10.1016/j.cpc.2021.107933 ◽

2021 ◽

Vol 264 ◽

pp. 107933

Author(s):

Katharina Boguslawski ◽

Aleksandra Leszczyk ◽

Artur Nowak ◽

Filip Brzęk ◽

Piotr Szymon Żuchowski ◽

...

Keyword(s):

Electronic Structure ◽

Open Source ◽

Electronic Structure Calculations ◽

Black Box ◽

Structure Calculations

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Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations

Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters ◽

10.1007/978-94-015-9434-9_4 ◽

2000 ◽

pp. 45-68 ◽

Cited By ~ 1

Author(s):

Thom H. Dunning ◽

K. A. Peterson ◽

Tanja Mourik

Keyword(s):

Electronic Structure ◽

Computational Modeling ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Hydrogen Bonded

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An ab initio multireference study of reductive eliminations from organoferrates(iii) in the gas-phase: it is all about the spin state

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02834g ◽

2020 ◽

Vol 22 (31) ◽

pp. 17677-17686

Author(s):

Abhishek Khedkar ◽

Michael Roemelt

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Gas Phase ◽

Spin State ◽

State Of The Art ◽

Electronic Structure Calculations ◽

Reductive Elimination ◽

Elimination Reaction ◽

Structure Calculations

The reductive elimination reaction from organoferrates(iii) of the composition [FeR3R′]− is studied by state-of-the-art multireference electronic structure calculations.

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